85584819
  -OEChem-11211813423D

 36 37  0     0  0  0  0  0  0999 V2000
    6.5371   -0.6719   -0.6183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    0.6793   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    1.3534    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    1.9109   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -0.4822   -0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -0.8929    0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    0.7835    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856   -0.6406   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.5408   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -0.5633   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456    0.8263    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.8405    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.2260    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    0.0110    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    1.0652   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -1.2455    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.8632   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -1.4476    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.3933   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    1.6342   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -1.6106   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    0.1464   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.8982    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.3525   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    0.3810   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605   -0.6201   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922   -1.3915   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159    1.7929    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478    0.0456    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -0.0903    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -1.8159    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -1.7814    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.0452   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -2.0843    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.4306    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    2.6964   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02152

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BVURXODDQYSCJH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1=C(Cl)C=CC(=C1)C(=O)NCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17ClN2O3/c14-11-2-1-10(9-12(11)17)13(18)15-3-4-16-5-7-19-8-6-16/h1-2,9,17H,3-8H2,(H,15,18)

> <INCHI_KEY>
BVURXODDQYSCJH-UHFFFAOYSA-N

> <FORMULA>
C13H17ClN2O3

> <MOLECULAR_WEIGHT>
284.74

> <EXACT_MASS>
284.0927701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.128560932572544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-3-hydroxy-N-[2-(morpholin-4-yl)ethyl]benzamide

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.9351447477686354

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.075156728235019

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.326035982671933

> <JCHEM_PKA_STRONGEST_BASIC>
5.9746557387201165

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
73.9124

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-3-hydroxy-N-[2-(morpholin-4-yl)ethyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$